Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807006897/bt2258sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807006897/bt2258Isup2.hkl |
CCDC reference: 640270
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.004 Å
- R factor = 0.050
- wR factor = 0.106
- Data-to-parameter ratio = 13.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT230_ALERT_2_C Hirshfeld Test Diff for C72 - C73 .. 6.52 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: COLLECT (Nonius, 1999); cell refinement: DIRAX/LSQ (Duisenberg, 1992); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2007).
C21H14Cl2O | Z = 8 |
Mr = 353.25 | F(000) = 1456 |
Triclinic, P1 | Dx = 1.379 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.6022 (6) Å | Cell parameters from 160 reflections |
b = 11.9149 (14) Å | θ = 18.0–4.8° |
c = 37.877 (4) Å | µ = 0.39 mm−1 |
α = 85.413 (8)° | T = 296 K |
β = 85.375 (6)° | Block, light yellow |
γ = 86.547 (7)° | 0.60 × 0.53 × 0.23 mm |
V = 3403.7 (6) Å3 |
Bruker-Nonius KappaCCD diffractometer | 7410 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.035 |
φ and ω scans | θmax = 25.0°, θmin = 4.5° |
Absorption correction: numerical (Herrendorf & Bärnighausen, 1997) | h = −9→8 |
Tmin = 0.810, Tmax = 0.911 | k = −14→14 |
30533 measured reflections | l = −45→44 |
11578 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.050 | w = 1/[σ2(Fo2) + (0.0268P)2 + 1.7147P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.106 | (Δ/σ)max = 0.002 |
S = 1.06 | Δρmax = 0.24 e Å−3 |
11578 reflections | Δρmin = −0.31 e Å−3 |
866 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0043 (4) |
Primary atom site location: structure-invariant direct methods |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.4206 (4) | 0.7906 (2) | 0.50965 (7) | 0.0558 (7) | |
C2 | 0.4236 (4) | 0.6776 (3) | 0.50521 (8) | 0.0737 (9) | |
H2 | 0.3910 | 0.6518 | 0.4843 | 0.088* | |
C3 | 0.4760 (5) | 0.6035 (3) | 0.53241 (8) | 0.0810 (10) | |
H3 | 0.4786 | 0.5266 | 0.5295 | 0.097* | |
C4 | 0.5249 (4) | 0.6385 (2) | 0.56390 (7) | 0.0600 (7) | |
C5 | 0.5177 (3) | 0.7529 (2) | 0.56744 (7) | 0.0546 (7) | |
C6 | 0.4660 (3) | 0.8291 (2) | 0.54046 (8) | 0.0577 (7) | |
H6 | 0.4620 | 0.9061 | 0.5432 | 0.069* | |
C7 | 0.5847 (5) | 0.5489 (3) | 0.59108 (8) | 0.0761 (9) | |
C8 | 0.5221 (4) | 0.5573 (2) | 0.62831 (7) | 0.0649 (8) | |
H8 | 0.4343 | 0.6122 | 0.6339 | 0.078* | |
C9 | 0.5848 (4) | 0.4903 (2) | 0.65432 (7) | 0.0607 (7) | |
H9 | 0.6734 | 0.4369 | 0.6479 | 0.073* | |
C10 | 0.5303 (3) | 0.4911 (2) | 0.69195 (7) | 0.0488 (6) | |
C11 | 0.5759 (3) | 0.3998 (2) | 0.71504 (7) | 0.0571 (7) | |
H11 | 0.6453 | 0.3397 | 0.7063 | 0.069* | |
C12 | 0.5213 (3) | 0.3957 (2) | 0.75045 (7) | 0.0532 (7) | |
H12 | 0.5524 | 0.3322 | 0.7650 | 0.064* | |
C13 | 0.4207 (3) | 0.4837 (2) | 0.76514 (6) | 0.0428 (6) | |
C14 | 0.3791 (3) | 0.5765 (2) | 0.74204 (7) | 0.0494 (6) | |
H14 | 0.3140 | 0.6380 | 0.7510 | 0.059* | |
C15 | 0.4312 (3) | 0.5800 (2) | 0.70651 (7) | 0.0519 (7) | |
H15 | 0.3996 | 0.6433 | 0.6919 | 0.062* | |
C16 | 0.3596 (3) | 0.4771 (2) | 0.80328 (7) | 0.0445 (6) | |
C17 | 0.4362 (4) | 0.3994 (2) | 0.82755 (7) | 0.0587 (7) | |
H17 | 0.5318 | 0.3528 | 0.8198 | 0.070* | |
C18 | 0.3746 (4) | 0.3894 (3) | 0.86264 (8) | 0.0683 (8) | |
H18 | 0.4279 | 0.3360 | 0.8782 | 0.082* | |
C19 | 0.2357 (4) | 0.4573 (3) | 0.87494 (8) | 0.0669 (8) | |
H19 | 0.1928 | 0.4494 | 0.8986 | 0.080* | |
C20 | 0.1605 (4) | 0.5368 (3) | 0.85195 (8) | 0.0691 (8) | |
H20 | 0.0681 | 0.5848 | 0.8602 | 0.083* | |
C21 | 0.2206 (4) | 0.5463 (2) | 0.81658 (7) | 0.0580 (7) | |
H21 | 0.1668 | 0.6003 | 0.8013 | 0.070* | |
C22 | 0.0706 (4) | 0.2058 (3) | 0.49291 (7) | 0.0631 (8) | |
C23 | 0.0396 (5) | 0.3182 (3) | 0.49504 (9) | 0.0915 (11) | |
H23 | 0.0046 | 0.3641 | 0.4755 | 0.110* | |
C24 | 0.0608 (6) | 0.3631 (3) | 0.52659 (9) | 0.0974 (12) | |
H24 | 0.0400 | 0.4404 | 0.5280 | 0.117* | |
C25 | 0.1114 (4) | 0.2989 (3) | 0.55622 (7) | 0.0634 (8) | |
C26 | 0.1436 (3) | 0.1851 (2) | 0.55263 (7) | 0.0557 (7) | |
C27 | 0.1244 (3) | 0.1384 (3) | 0.52122 (7) | 0.0603 (7) | |
H27 | 0.1480 | 0.0616 | 0.5193 | 0.072* | |
C28 | 0.1308 (4) | 0.3600 (3) | 0.58857 (8) | 0.0746 (9) | |
C29 | 0.0702 (4) | 0.3106 (2) | 0.62357 (7) | 0.0614 (8) | |
H29 | 0.0083 | 0.2452 | 0.6251 | 0.074* | |
C30 | 0.1000 (4) | 0.3554 (2) | 0.65318 (7) | 0.0575 (7) | |
H30 | 0.1622 | 0.4208 | 0.6505 | 0.069* | |
C31 | 0.0473 (3) | 0.3151 (2) | 0.68940 (7) | 0.0479 (6) | |
C32 | 0.0680 (3) | 0.3813 (2) | 0.71707 (7) | 0.0551 (7) | |
H32 | 0.1186 | 0.4505 | 0.7120 | 0.066* | |
C33 | 0.0166 (3) | 0.3483 (2) | 0.75157 (7) | 0.0531 (7) | |
H33 | 0.0322 | 0.3957 | 0.7693 | 0.064* | |
C34 | −0.0584 (3) | 0.2456 (2) | 0.76077 (7) | 0.0445 (6) | |
C35 | −0.0760 (3) | 0.1775 (2) | 0.73299 (7) | 0.0508 (7) | |
H35 | −0.1231 | 0.1073 | 0.7381 | 0.061* | |
C36 | −0.0256 (3) | 0.2113 (2) | 0.69842 (7) | 0.0527 (7) | |
H36 | −0.0403 | 0.1640 | 0.6806 | 0.063* | |
C37 | −0.1182 (3) | 0.2114 (2) | 0.79803 (7) | 0.0476 (6) | |
C38 | −0.0477 (4) | 0.2564 (2) | 0.82621 (7) | 0.0596 (7) | |
H38 | 0.0423 | 0.3062 | 0.8216 | 0.072* | |
C39 | −0.1085 (5) | 0.2286 (3) | 0.86064 (8) | 0.0713 (9) | |
H39 | −0.0598 | 0.2600 | 0.8791 | 0.086* | |
C40 | −0.2405 (4) | 0.1547 (3) | 0.86819 (8) | 0.0715 (9) | |
H40 | −0.2818 | 0.1362 | 0.8916 | 0.086* | |
C41 | −0.3104 (4) | 0.1087 (3) | 0.84083 (9) | 0.0681 (8) | |
H41 | −0.3998 | 0.0585 | 0.8457 | 0.082* | |
C42 | −0.2497 (4) | 0.1359 (2) | 0.80610 (8) | 0.0584 (7) | |
H42 | −0.2977 | 0.1032 | 0.7878 | 0.070* | |
C43 | 0.3203 (4) | 0.4242 (3) | 0.97707 (7) | 0.0619 (8) | |
C44 | 0.2305 (4) | 0.5264 (3) | 0.97131 (7) | 0.0657 (8) | |
H44 | 0.1173 | 0.5389 | 0.9820 | 0.079* | |
C45 | 0.3089 (4) | 0.6099 (2) | 0.94970 (7) | 0.0586 (7) | |
H45 | 0.2485 | 0.6796 | 0.9460 | 0.070* | |
C46 | 0.4761 (4) | 0.5925 (2) | 0.93325 (7) | 0.0532 (7) | |
C47 | 0.5633 (4) | 0.4892 (3) | 0.94000 (8) | 0.0617 (8) | |
C48 | 0.4867 (5) | 0.4043 (2) | 0.96194 (8) | 0.0664 (8) | |
H48 | 0.5475 | 0.3351 | 0.9663 | 0.080* | |
C49 | 0.5488 (4) | 0.6882 (3) | 0.90946 (8) | 0.0587 (7) | |
C50 | 0.6233 (4) | 0.6666 (2) | 0.87348 (8) | 0.0619 (8) | |
H50 | 0.6102 | 0.5968 | 0.8649 | 0.074* | |
C51 | 0.7082 (4) | 0.7437 (2) | 0.85318 (7) | 0.0586 (7) | |
H51 | 0.7209 | 0.8107 | 0.8635 | 0.070* | |
C52 | 0.7848 (3) | 0.7393 (2) | 0.81700 (7) | 0.0499 (6) | |
C53 | 0.8732 (4) | 0.8304 (2) | 0.80128 (8) | 0.0578 (7) | |
H53 | 0.8876 | 0.8910 | 0.8146 | 0.069* | |
C54 | 0.9404 (3) | 0.8338 (2) | 0.76656 (8) | 0.0561 (7) | |
H54 | 0.9987 | 0.8968 | 0.7569 | 0.067* | |
C55 | 0.9238 (3) | 0.7457 (2) | 0.74545 (7) | 0.0473 (6) | |
C56 | 0.8366 (3) | 0.6528 (2) | 0.76146 (7) | 0.0532 (7) | |
H56 | 0.8233 | 0.5918 | 0.7482 | 0.064* | |
C57 | 0.7701 (3) | 0.6492 (2) | 0.79626 (7) | 0.0546 (7) | |
H57 | 0.7142 | 0.5855 | 0.8062 | 0.066* | |
C58 | 0.9912 (3) | 0.7523 (2) | 0.70761 (7) | 0.0514 (7) | |
C59 | 1.1162 (4) | 0.8286 (2) | 0.69462 (8) | 0.0628 (8) | |
H59 | 1.1596 | 0.8752 | 0.7101 | 0.075* | |
C60 | 1.1769 (4) | 0.8367 (3) | 0.65942 (9) | 0.0771 (9) | |
H60 | 1.2598 | 0.8890 | 0.6513 | 0.092* | |
C61 | 1.1166 (5) | 0.7685 (3) | 0.63628 (9) | 0.0815 (10) | |
H61 | 1.1586 | 0.7739 | 0.6125 | 0.098* | |
C62 | 0.9941 (5) | 0.6923 (3) | 0.64836 (9) | 0.0812 (10) | |
H62 | 0.9526 | 0.6456 | 0.6327 | 0.097* | |
C63 | 0.9317 (4) | 0.6843 (3) | 0.68368 (8) | 0.0667 (8) | |
H63 | 0.8481 | 0.6322 | 0.6915 | 0.080* | |
C64 | −0.1609 (5) | 1.0668 (3) | 0.96961 (8) | 0.0725 (9) | |
C65 | −0.2208 (5) | 0.9713 (3) | 0.95769 (9) | 0.0762 (9) | |
H65 | −0.3283 | 0.9436 | 0.9669 | 0.091* | |
C66 | −0.1193 (5) | 0.9177 (3) | 0.93207 (9) | 0.0711 (9) | |
H66 | −0.1582 | 0.8518 | 0.9245 | 0.085* | |
C67 | 0.0389 (4) | 0.9573 (2) | 0.91694 (8) | 0.0615 (8) | |
C68 | 0.0949 (4) | 1.0529 (3) | 0.92995 (9) | 0.0690 (8) | |
C69 | −0.0028 (5) | 1.1079 (3) | 0.95608 (9) | 0.0760 (9) | |
H69 | 0.0377 | 1.1721 | 0.9645 | 0.091* | |
C70 | 0.1314 (4) | 0.8929 (3) | 0.88800 (9) | 0.0701 (8) | |
C71 | 0.1991 (4) | 0.9530 (3) | 0.85476 (9) | 0.0674 (8) | |
H71 | 0.1831 | 1.0311 | 0.8519 | 0.081* | |
C72 | 0.2825 (4) | 0.8978 (3) | 0.82882 (9) | 0.0673 (8) | |
H72 | 0.3021 | 0.8207 | 0.8339 | 0.081* | |
C73 | 0.3476 (3) | 0.9409 (2) | 0.79357 (8) | 0.0575 (7) | |
C74 | 0.4375 (4) | 0.8669 (2) | 0.77100 (9) | 0.0653 (8) | |
H74 | 0.4554 | 0.7915 | 0.7790 | 0.078* | |
C75 | 0.5003 (4) | 0.9019 (2) | 0.73744 (9) | 0.0636 (8) | |
H75 | 0.5591 | 0.8496 | 0.7231 | 0.076* | |
C76 | 0.4790 (3) | 1.0133 (2) | 0.72409 (8) | 0.0548 (7) | |
C77 | 0.3869 (4) | 1.0873 (2) | 0.74668 (9) | 0.0614 (8) | |
H77 | 0.3682 | 1.1625 | 0.7386 | 0.074* | |
C78 | 0.3233 (4) | 1.0523 (2) | 0.78030 (9) | 0.0636 (8) | |
H78 | 0.2626 | 1.1042 | 0.7946 | 0.076* | |
C79 | 0.5512 (4) | 1.0518 (2) | 0.68816 (8) | 0.0584 (7) | |
C80 | 0.6949 (4) | 0.9939 (3) | 0.67133 (10) | 0.0701 (9) | |
H80 | 0.7446 | 0.9292 | 0.6828 | 0.084* | |
C81 | 0.7644 (5) | 1.0302 (3) | 0.63828 (11) | 0.0831 (10) | |
H81 | 0.8602 | 0.9900 | 0.6276 | 0.100* | |
C82 | 0.6946 (5) | 1.1248 (4) | 0.62088 (9) | 0.0832 (10) | |
H82 | 0.7421 | 1.1489 | 0.5984 | 0.100* | |
C83 | 0.5535 (5) | 1.1844 (3) | 0.63672 (10) | 0.0857 (10) | |
H83 | 0.5063 | 1.2497 | 0.6251 | 0.103* | |
C84 | 0.4824 (4) | 1.1473 (3) | 0.66985 (10) | 0.0753 (9) | |
H84 | 0.3856 | 1.1875 | 0.6802 | 0.090* | |
Cl1 | 0.35681 (11) | 0.88550 (7) | 0.47556 (2) | 0.0782 (2) | |
Cl2 | 0.58352 (11) | 0.80880 (8) | 0.60476 (2) | 0.0822 (3) | |
Cl3 | 0.04078 (11) | 0.14664 (8) | 0.45379 (2) | 0.0864 (3) | |
Cl4 | 0.21831 (12) | 0.09422 (7) | 0.58701 (2) | 0.0857 (3) | |
Cl5 | 0.22283 (13) | 0.31854 (7) | 1.00455 (2) | 0.0908 (3) | |
Cl6 | 0.77910 (12) | 0.46348 (9) | 0.92289 (3) | 0.1025 (3) | |
Cl7 | 0.29880 (13) | 1.10384 (9) | 0.91522 (3) | 0.1078 (3) | |
Cl8 | −0.28532 (15) | 1.13581 (8) | 1.00256 (3) | 0.1041 (3) | |
O1 | 0.6782 (4) | 0.4692 (2) | 0.58123 (6) | 0.1233 (11) | |
O2 | 0.1903 (4) | 0.4530 (2) | 0.58475 (6) | 0.1252 (11) | |
O3 | 0.5371 (3) | 0.78191 (18) | 0.92017 (5) | 0.0762 (6) | |
O4 | 0.1358 (3) | 0.79051 (19) | 0.89152 (6) | 0.0979 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0576 (17) | 0.0577 (18) | 0.0498 (17) | −0.0040 (14) | 0.0044 (14) | 0.0024 (14) |
C2 | 0.106 (3) | 0.067 (2) | 0.0499 (18) | 0.0007 (18) | −0.0107 (17) | −0.0125 (16) |
C3 | 0.130 (3) | 0.0578 (19) | 0.055 (2) | 0.0131 (19) | −0.0115 (19) | −0.0109 (16) |
C4 | 0.0689 (19) | 0.065 (2) | 0.0430 (17) | 0.0082 (15) | 0.0037 (14) | −0.0047 (15) |
C5 | 0.0500 (16) | 0.0671 (19) | 0.0463 (16) | −0.0092 (14) | 0.0059 (13) | −0.0077 (15) |
C6 | 0.0584 (18) | 0.0527 (17) | 0.0615 (19) | −0.0134 (14) | 0.0100 (15) | −0.0074 (15) |
C7 | 0.092 (2) | 0.078 (2) | 0.0538 (19) | 0.0232 (19) | −0.0014 (17) | −0.0025 (17) |
C8 | 0.070 (2) | 0.071 (2) | 0.0507 (18) | 0.0136 (16) | −0.0034 (15) | −0.0040 (15) |
C9 | 0.0593 (18) | 0.0650 (18) | 0.0562 (19) | 0.0086 (15) | −0.0045 (15) | −0.0043 (15) |
C10 | 0.0435 (15) | 0.0525 (16) | 0.0505 (17) | 0.0013 (12) | −0.0086 (13) | −0.0028 (13) |
C11 | 0.0548 (17) | 0.0573 (17) | 0.0569 (18) | 0.0187 (14) | −0.0041 (14) | −0.0067 (14) |
C12 | 0.0548 (17) | 0.0509 (16) | 0.0521 (18) | 0.0104 (13) | −0.0083 (14) | 0.0014 (13) |
C13 | 0.0385 (14) | 0.0422 (14) | 0.0492 (16) | −0.0036 (11) | −0.0106 (12) | −0.0049 (12) |
C14 | 0.0557 (16) | 0.0400 (15) | 0.0536 (17) | 0.0038 (12) | −0.0108 (13) | −0.0087 (13) |
C15 | 0.0618 (18) | 0.0416 (15) | 0.0527 (18) | 0.0008 (13) | −0.0143 (14) | 0.0015 (13) |
C16 | 0.0431 (15) | 0.0412 (14) | 0.0509 (16) | −0.0039 (12) | −0.0113 (13) | −0.0054 (12) |
C17 | 0.0611 (18) | 0.0580 (17) | 0.0558 (19) | 0.0067 (14) | −0.0062 (15) | −0.0032 (14) |
C18 | 0.079 (2) | 0.070 (2) | 0.054 (2) | 0.0032 (17) | −0.0095 (17) | 0.0036 (16) |
C19 | 0.074 (2) | 0.083 (2) | 0.0463 (17) | −0.0148 (18) | −0.0043 (16) | −0.0097 (17) |
C20 | 0.067 (2) | 0.078 (2) | 0.063 (2) | 0.0051 (17) | −0.0012 (17) | −0.0197 (17) |
C21 | 0.0595 (18) | 0.0577 (17) | 0.0568 (19) | 0.0069 (14) | −0.0073 (15) | −0.0083 (14) |
C22 | 0.0595 (18) | 0.082 (2) | 0.0472 (18) | −0.0130 (16) | 0.0053 (14) | −0.0039 (16) |
C23 | 0.139 (3) | 0.081 (3) | 0.052 (2) | −0.006 (2) | −0.011 (2) | 0.0127 (18) |
C24 | 0.165 (4) | 0.065 (2) | 0.062 (2) | −0.008 (2) | −0.009 (2) | 0.0031 (18) |
C25 | 0.076 (2) | 0.066 (2) | 0.0480 (18) | −0.0185 (16) | 0.0031 (15) | −0.0008 (15) |
C26 | 0.0502 (17) | 0.071 (2) | 0.0458 (16) | −0.0113 (14) | 0.0010 (13) | 0.0002 (14) |
C27 | 0.0559 (18) | 0.0693 (19) | 0.0548 (18) | −0.0019 (14) | 0.0018 (14) | −0.0076 (16) |
C28 | 0.095 (2) | 0.070 (2) | 0.061 (2) | −0.0267 (18) | 0.0004 (17) | −0.0055 (17) |
C29 | 0.071 (2) | 0.0609 (18) | 0.0543 (18) | −0.0153 (15) | −0.0018 (15) | −0.0088 (15) |
C30 | 0.0582 (18) | 0.0540 (17) | 0.0610 (19) | −0.0094 (13) | −0.0014 (14) | −0.0065 (15) |
C31 | 0.0423 (15) | 0.0490 (16) | 0.0535 (17) | 0.0010 (12) | −0.0068 (12) | −0.0095 (13) |
C32 | 0.0593 (18) | 0.0506 (16) | 0.0579 (19) | −0.0123 (13) | −0.0060 (14) | −0.0107 (14) |
C33 | 0.0579 (17) | 0.0516 (17) | 0.0531 (18) | −0.0063 (13) | −0.0104 (14) | −0.0166 (14) |
C34 | 0.0393 (14) | 0.0437 (15) | 0.0518 (16) | 0.0048 (12) | −0.0123 (12) | −0.0087 (13) |
C35 | 0.0561 (17) | 0.0373 (14) | 0.0606 (18) | −0.0020 (12) | −0.0111 (14) | −0.0066 (13) |
C36 | 0.0609 (18) | 0.0472 (16) | 0.0524 (18) | −0.0014 (13) | −0.0115 (14) | −0.0134 (13) |
C37 | 0.0470 (16) | 0.0425 (15) | 0.0540 (17) | 0.0064 (12) | −0.0123 (13) | −0.0064 (13) |
C38 | 0.0656 (19) | 0.0605 (18) | 0.0548 (19) | −0.0038 (14) | −0.0138 (15) | −0.0081 (15) |
C39 | 0.086 (2) | 0.074 (2) | 0.055 (2) | 0.0036 (19) | −0.0174 (17) | −0.0079 (16) |
C40 | 0.079 (2) | 0.076 (2) | 0.056 (2) | 0.0115 (18) | −0.0045 (17) | 0.0076 (17) |
C41 | 0.064 (2) | 0.067 (2) | 0.071 (2) | −0.0013 (15) | −0.0030 (17) | 0.0054 (17) |
C42 | 0.0595 (18) | 0.0562 (17) | 0.0604 (19) | −0.0002 (14) | −0.0121 (15) | −0.0056 (15) |
C43 | 0.077 (2) | 0.062 (2) | 0.0493 (17) | −0.0197 (17) | −0.0141 (16) | 0.0013 (14) |
C44 | 0.0636 (19) | 0.073 (2) | 0.0599 (19) | −0.0166 (17) | 0.0026 (15) | 0.0028 (16) |
C45 | 0.0622 (19) | 0.0564 (17) | 0.0564 (18) | −0.0063 (14) | −0.0012 (15) | −0.0013 (14) |
C46 | 0.0583 (18) | 0.0585 (18) | 0.0446 (16) | −0.0138 (15) | −0.0025 (14) | −0.0091 (13) |
C47 | 0.0602 (18) | 0.068 (2) | 0.0584 (18) | −0.0024 (16) | −0.0081 (15) | −0.0127 (16) |
C48 | 0.085 (2) | 0.0536 (18) | 0.062 (2) | −0.0007 (17) | −0.0200 (18) | −0.0027 (16) |
C49 | 0.0553 (18) | 0.0629 (19) | 0.0601 (19) | −0.0151 (15) | −0.0040 (14) | −0.0095 (16) |
C50 | 0.0653 (19) | 0.0618 (18) | 0.0596 (19) | −0.0149 (15) | −0.0014 (15) | −0.0061 (15) |
C51 | 0.0556 (17) | 0.0607 (18) | 0.0611 (19) | −0.0110 (14) | −0.0083 (15) | −0.0050 (15) |
C52 | 0.0456 (15) | 0.0534 (16) | 0.0507 (17) | −0.0056 (13) | −0.0065 (13) | 0.0008 (14) |
C53 | 0.0599 (18) | 0.0556 (17) | 0.0598 (19) | −0.0115 (14) | −0.0081 (15) | −0.0066 (15) |
C54 | 0.0553 (17) | 0.0489 (16) | 0.0640 (19) | −0.0126 (13) | −0.0073 (14) | 0.0056 (14) |
C55 | 0.0383 (14) | 0.0471 (16) | 0.0558 (17) | −0.0007 (12) | −0.0098 (12) | 0.0056 (13) |
C56 | 0.0527 (16) | 0.0475 (16) | 0.0600 (19) | −0.0042 (13) | −0.0072 (14) | −0.0032 (14) |
C57 | 0.0532 (17) | 0.0485 (16) | 0.0614 (19) | −0.0110 (13) | −0.0042 (14) | 0.0059 (14) |
C58 | 0.0427 (15) | 0.0555 (17) | 0.0545 (17) | 0.0057 (13) | −0.0098 (13) | 0.0050 (14) |
C59 | 0.0543 (18) | 0.0700 (19) | 0.062 (2) | −0.0043 (15) | −0.0059 (15) | 0.0079 (16) |
C60 | 0.064 (2) | 0.092 (2) | 0.070 (2) | −0.0015 (18) | 0.0012 (18) | 0.021 (2) |
C61 | 0.067 (2) | 0.117 (3) | 0.055 (2) | 0.012 (2) | −0.0060 (18) | 0.014 (2) |
C62 | 0.077 (2) | 0.109 (3) | 0.060 (2) | −0.003 (2) | −0.0172 (18) | −0.0102 (19) |
C63 | 0.0613 (19) | 0.081 (2) | 0.059 (2) | −0.0067 (16) | −0.0106 (16) | −0.0027 (17) |
C64 | 0.096 (3) | 0.063 (2) | 0.0572 (19) | −0.0030 (19) | −0.0168 (18) | 0.0113 (16) |
C65 | 0.080 (2) | 0.073 (2) | 0.075 (2) | −0.0187 (19) | −0.0123 (19) | 0.0172 (19) |
C66 | 0.088 (2) | 0.0579 (19) | 0.070 (2) | −0.0233 (18) | −0.0218 (19) | 0.0078 (17) |
C67 | 0.071 (2) | 0.0520 (17) | 0.0627 (19) | −0.0183 (15) | −0.0217 (16) | 0.0129 (15) |
C68 | 0.079 (2) | 0.0606 (19) | 0.070 (2) | −0.0246 (17) | −0.0233 (18) | 0.0112 (17) |
C69 | 0.107 (3) | 0.0561 (19) | 0.069 (2) | −0.0205 (19) | −0.030 (2) | 0.0052 (17) |
C70 | 0.076 (2) | 0.056 (2) | 0.080 (2) | −0.0119 (17) | −0.0253 (18) | 0.0037 (18) |
C71 | 0.076 (2) | 0.0505 (17) | 0.077 (2) | −0.0079 (16) | −0.0219 (18) | 0.0039 (17) |
C72 | 0.0581 (19) | 0.0539 (18) | 0.093 (3) | 0.0006 (15) | −0.0279 (18) | −0.0052 (18) |
C73 | 0.0465 (16) | 0.0535 (18) | 0.075 (2) | −0.0024 (14) | −0.0192 (15) | −0.0064 (16) |
C74 | 0.0588 (19) | 0.0461 (17) | 0.094 (3) | 0.0068 (14) | −0.0251 (18) | −0.0087 (17) |
C75 | 0.0537 (18) | 0.0550 (19) | 0.085 (2) | 0.0080 (14) | −0.0174 (17) | −0.0197 (17) |
C76 | 0.0386 (15) | 0.0515 (17) | 0.078 (2) | 0.0043 (13) | −0.0202 (14) | −0.0172 (16) |
C77 | 0.0585 (18) | 0.0486 (17) | 0.077 (2) | 0.0060 (14) | −0.0114 (16) | −0.0042 (16) |
C78 | 0.0580 (18) | 0.0500 (18) | 0.084 (2) | 0.0093 (14) | −0.0135 (17) | −0.0128 (16) |
C79 | 0.0469 (17) | 0.0583 (18) | 0.074 (2) | −0.0010 (14) | −0.0197 (15) | −0.0180 (16) |
C80 | 0.058 (2) | 0.0637 (19) | 0.092 (3) | 0.0018 (16) | −0.0141 (18) | −0.0252 (18) |
C81 | 0.070 (2) | 0.094 (3) | 0.089 (3) | −0.007 (2) | −0.004 (2) | −0.037 (2) |
C82 | 0.072 (2) | 0.114 (3) | 0.069 (2) | −0.023 (2) | −0.012 (2) | −0.026 (2) |
C83 | 0.077 (2) | 0.102 (3) | 0.081 (3) | −0.002 (2) | −0.025 (2) | −0.002 (2) |
C84 | 0.059 (2) | 0.086 (2) | 0.081 (2) | 0.0126 (17) | −0.0162 (18) | −0.0090 (19) |
Cl1 | 0.0887 (6) | 0.0744 (5) | 0.0680 (5) | −0.0050 (4) | −0.0059 (4) | 0.0166 (4) |
Cl2 | 0.0871 (6) | 0.1052 (6) | 0.0594 (5) | −0.0335 (5) | −0.0017 (4) | −0.0208 (4) |
Cl3 | 0.0873 (6) | 0.1226 (7) | 0.0516 (5) | −0.0152 (5) | −0.0028 (4) | −0.0166 (5) |
Cl4 | 0.1059 (7) | 0.0890 (6) | 0.0611 (5) | 0.0160 (5) | −0.0179 (5) | −0.0028 (4) |
Cl5 | 0.1198 (7) | 0.0765 (6) | 0.0782 (6) | −0.0405 (5) | −0.0177 (5) | 0.0176 (4) |
Cl6 | 0.0767 (6) | 0.1108 (7) | 0.1127 (8) | 0.0194 (5) | 0.0124 (5) | −0.0011 (6) |
Cl7 | 0.1019 (7) | 0.1111 (7) | 0.1173 (8) | −0.0581 (6) | −0.0096 (6) | −0.0109 (6) |
Cl8 | 0.1348 (9) | 0.0908 (6) | 0.0831 (6) | 0.0137 (6) | −0.0100 (6) | 0.0031 (5) |
O1 | 0.175 (3) | 0.115 (2) | 0.0657 (15) | 0.079 (2) | 0.0086 (16) | −0.0019 (14) |
O2 | 0.210 (3) | 0.0959 (19) | 0.0760 (17) | −0.083 (2) | 0.0051 (18) | −0.0078 (14) |
O3 | 0.0853 (15) | 0.0665 (14) | 0.0779 (14) | −0.0261 (11) | 0.0118 (11) | −0.0131 (12) |
O4 | 0.132 (2) | 0.0535 (14) | 0.1065 (19) | −0.0092 (13) | −0.0110 (15) | 0.0079 (13) |
C1—C6 | 1.364 (4) | C43—C48 | 1.362 (4) |
C1—C2 | 1.368 (4) | C43—C44 | 1.370 (4) |
C1—Cl1 | 1.727 (3) | C43—Cl5 | 1.731 (3) |
C2—C3 | 1.371 (4) | C44—C45 | 1.371 (4) |
C2—H2 | 0.9300 | C44—H44 | 0.9300 |
C3—C4 | 1.380 (4) | C45—C46 | 1.381 (4) |
C3—H3 | 0.9300 | C45—H45 | 0.9300 |
C4—C5 | 1.378 (4) | C46—C47 | 1.378 (4) |
C4—C7 | 1.499 (4) | C46—C49 | 1.500 (4) |
C5—C6 | 1.377 (4) | C47—C48 | 1.382 (4) |
C5—Cl2 | 1.731 (3) | C47—Cl6 | 1.733 (3) |
C6—H6 | 0.9300 | C48—H48 | 0.9300 |
C7—O1 | 1.216 (3) | C49—O3 | 1.214 (3) |
C7—C8 | 1.461 (4) | C49—C50 | 1.469 (4) |
C8—C9 | 1.319 (4) | C50—C51 | 1.316 (4) |
C8—H8 | 0.9300 | C50—H50 | 0.9300 |
C9—C10 | 1.452 (4) | C51—C52 | 1.449 (4) |
C9—H9 | 0.9300 | C51—H51 | 0.9300 |
C10—C11 | 1.385 (3) | C52—C53 | 1.380 (4) |
C10—C15 | 1.388 (3) | C52—C57 | 1.395 (3) |
C11—C12 | 1.370 (3) | C53—C54 | 1.370 (4) |
C11—H11 | 0.9300 | C53—H53 | 0.9300 |
C12—C13 | 1.386 (3) | C54—C55 | 1.386 (3) |
C12—H12 | 0.9300 | C54—H54 | 0.9300 |
C13—C14 | 1.392 (3) | C55—C56 | 1.396 (3) |
C13—C16 | 1.479 (3) | C55—C58 | 1.481 (4) |
C14—C15 | 1.370 (3) | C56—C57 | 1.371 (3) |
C14—H14 | 0.9300 | C56—H56 | 0.9300 |
C15—H15 | 0.9300 | C57—H57 | 0.9300 |
C16—C21 | 1.387 (3) | C58—C63 | 1.382 (4) |
C16—C17 | 1.388 (3) | C58—C59 | 1.389 (4) |
C17—C18 | 1.372 (4) | C59—C60 | 1.374 (4) |
C17—H17 | 0.9300 | C59—H59 | 0.9300 |
C18—C19 | 1.365 (4) | C60—C61 | 1.364 (4) |
C18—H18 | 0.9300 | C60—H60 | 0.9300 |
C19—C20 | 1.366 (4) | C61—C62 | 1.367 (5) |
C19—H19 | 0.9300 | C61—H61 | 0.9300 |
C20—C21 | 1.378 (4) | C62—C63 | 1.381 (4) |
C20—H20 | 0.9300 | C62—H62 | 0.9300 |
C21—H21 | 0.9300 | C63—H63 | 0.9300 |
C22—C23 | 1.354 (4) | C64—C69 | 1.370 (4) |
C22—C27 | 1.362 (4) | C64—C65 | 1.373 (4) |
C22—Cl3 | 1.727 (3) | C64—Cl8 | 1.734 (3) |
C23—C24 | 1.373 (4) | C65—C66 | 1.365 (4) |
C23—H23 | 0.9300 | C65—H65 | 0.9300 |
C24—C25 | 1.375 (4) | C66—C67 | 1.382 (4) |
C24—H24 | 0.9300 | C66—H66 | 0.9300 |
C25—C26 | 1.378 (4) | C67—C68 | 1.380 (4) |
C25—C28 | 1.496 (4) | C67—C70 | 1.493 (4) |
C26—C27 | 1.375 (4) | C68—C69 | 1.374 (4) |
C26—Cl4 | 1.735 (3) | C68—Cl7 | 1.733 (3) |
C27—H27 | 0.9300 | C69—H69 | 0.9300 |
C28—O2 | 1.215 (3) | C70—O4 | 1.215 (3) |
C28—C29 | 1.458 (4) | C70—C71 | 1.469 (4) |
C29—C30 | 1.321 (3) | C71—C72 | 1.324 (4) |
C29—H29 | 0.9300 | C71—H71 | 0.9300 |
C30—C31 | 1.450 (4) | C72—C73 | 1.451 (4) |
C30—H30 | 0.9300 | C72—H72 | 0.9300 |
C31—C32 | 1.386 (3) | C73—C78 | 1.389 (4) |
C31—C36 | 1.391 (3) | C73—C74 | 1.389 (4) |
C32—C33 | 1.367 (3) | C74—C75 | 1.363 (4) |
C32—H32 | 0.9300 | C74—H74 | 0.9300 |
C33—C34 | 1.388 (3) | C75—C76 | 1.388 (4) |
C33—H33 | 0.9300 | C75—H75 | 0.9300 |
C34—C35 | 1.399 (3) | C76—C77 | 1.396 (4) |
C34—C37 | 1.481 (3) | C76—C79 | 1.474 (4) |
C35—C36 | 1.370 (3) | C77—C78 | 1.367 (4) |
C35—H35 | 0.9300 | C77—H77 | 0.9300 |
C36—H36 | 0.9300 | C78—H78 | 0.9300 |
C37—C42 | 1.384 (4) | C79—C84 | 1.382 (4) |
C37—C38 | 1.390 (3) | C79—C80 | 1.394 (4) |
C38—C39 | 1.370 (4) | C80—C81 | 1.366 (4) |
C38—H38 | 0.9300 | C80—H80 | 0.9300 |
C39—C40 | 1.372 (4) | C81—C82 | 1.360 (5) |
C39—H39 | 0.9300 | C81—H81 | 0.9300 |
C40—C41 | 1.368 (4) | C82—C83 | 1.374 (5) |
C40—H40 | 0.9300 | C82—H82 | 0.9300 |
C41—C42 | 1.379 (4) | C83—C84 | 1.376 (4) |
C41—H41 | 0.9300 | C83—H83 | 0.9300 |
C42—H42 | 0.9300 | C84—H84 | 0.9300 |
C6—C1—C2 | 121.2 (3) | C48—C43—C44 | 121.2 (3) |
C6—C1—Cl1 | 119.7 (2) | C48—C43—Cl5 | 119.0 (3) |
C2—C1—Cl1 | 119.0 (2) | C44—C43—Cl5 | 119.8 (3) |
C1—C2—C3 | 118.3 (3) | C43—C44—C45 | 119.5 (3) |
C1—C2—H2 | 120.9 | C43—C44—H44 | 120.3 |
C3—C2—H2 | 120.9 | C45—C44—H44 | 120.3 |
C2—C3—C4 | 122.6 (3) | C44—C45—C46 | 121.1 (3) |
C2—C3—H3 | 118.7 | C44—C45—H45 | 119.4 |
C4—C3—H3 | 118.7 | C46—C45—H45 | 119.4 |
C5—C4—C3 | 117.2 (3) | C47—C46—C45 | 117.8 (3) |
C5—C4—C7 | 125.5 (3) | C47—C46—C49 | 125.1 (3) |
C3—C4—C7 | 117.2 (3) | C45—C46—C49 | 117.1 (3) |
C6—C5—C4 | 121.3 (3) | C46—C47—C48 | 121.8 (3) |
C6—C5—Cl2 | 116.5 (2) | C46—C47—Cl6 | 120.8 (2) |
C4—C5—Cl2 | 122.2 (2) | C48—C47—Cl6 | 117.4 (2) |
C1—C6—C5 | 119.4 (3) | C43—C48—C47 | 118.6 (3) |
C1—C6—H6 | 120.3 | C43—C48—H48 | 120.7 |
C5—C6—H6 | 120.3 | C47—C48—H48 | 120.7 |
O1—C7—C8 | 122.1 (3) | O3—C49—C50 | 122.3 (3) |
O1—C7—C4 | 118.9 (3) | O3—C49—C46 | 118.6 (3) |
C8—C7—C4 | 119.0 (3) | C50—C49—C46 | 119.0 (3) |
C9—C8—C7 | 122.7 (3) | C51—C50—C49 | 121.4 (3) |
C9—C8—H8 | 118.6 | C51—C50—H50 | 119.3 |
C7—C8—H8 | 118.6 | C49—C50—H50 | 119.3 |
C8—C9—C10 | 126.9 (3) | C50—C51—C52 | 129.2 (3) |
C8—C9—H9 | 116.5 | C50—C51—H51 | 115.4 |
C10—C9—H9 | 116.5 | C52—C51—H51 | 115.4 |
C11—C10—C15 | 117.0 (2) | C53—C52—C57 | 117.1 (2) |
C11—C10—C9 | 120.0 (2) | C53—C52—C51 | 118.9 (2) |
C15—C10—C9 | 123.0 (2) | C57—C52—C51 | 123.9 (2) |
C12—C11—C10 | 121.7 (2) | C54—C53—C52 | 121.7 (3) |
C12—C11—H11 | 119.2 | C54—C53—H53 | 119.2 |
C10—C11—H11 | 119.2 | C52—C53—H53 | 119.2 |
C11—C12—C13 | 121.7 (2) | C53—C54—C55 | 121.8 (3) |
C11—C12—H12 | 119.2 | C53—C54—H54 | 119.1 |
C13—C12—H12 | 119.2 | C55—C54—H54 | 119.1 |
C12—C13—C14 | 116.5 (2) | C54—C55—C56 | 116.6 (2) |
C12—C13—C16 | 121.1 (2) | C54—C55—C58 | 121.2 (2) |
C14—C13—C16 | 122.4 (2) | C56—C55—C58 | 122.2 (2) |
C15—C14—C13 | 121.9 (2) | C57—C56—C55 | 121.6 (3) |
C15—C14—H14 | 119.0 | C57—C56—H56 | 119.2 |
C13—C14—H14 | 119.0 | C55—C56—H56 | 119.2 |
C14—C15—C10 | 121.2 (2) | C56—C57—C52 | 121.2 (2) |
C14—C15—H15 | 119.4 | C56—C57—H57 | 119.4 |
C10—C15—H15 | 119.4 | C52—C57—H57 | 119.4 |
C21—C16—C17 | 116.5 (2) | C63—C58—C59 | 117.2 (3) |
C21—C16—C13 | 121.9 (2) | C63—C58—C55 | 121.8 (3) |
C17—C16—C13 | 121.5 (2) | C59—C58—C55 | 121.0 (3) |
C18—C17—C16 | 121.7 (3) | C60—C59—C58 | 121.3 (3) |
C18—C17—H17 | 119.2 | C60—C59—H59 | 119.3 |
C16—C17—H17 | 119.2 | C58—C59—H59 | 119.3 |
C19—C18—C17 | 120.6 (3) | C61—C60—C59 | 120.5 (3) |
C19—C18—H18 | 119.7 | C61—C60—H60 | 119.8 |
C17—C18—H18 | 119.7 | C59—C60—H60 | 119.8 |
C18—C19—C20 | 119.1 (3) | C60—C61—C62 | 119.4 (3) |
C18—C19—H19 | 120.4 | C60—C61—H61 | 120.3 |
C20—C19—H19 | 120.4 | C62—C61—H61 | 120.3 |
C19—C20—C21 | 120.5 (3) | C61—C62—C63 | 120.4 (3) |
C19—C20—H20 | 119.8 | C61—C62—H62 | 119.8 |
C21—C20—H20 | 119.8 | C63—C62—H62 | 119.8 |
C20—C21—C16 | 121.5 (3) | C62—C63—C58 | 121.2 (3) |
C20—C21—H21 | 119.2 | C62—C63—H63 | 119.4 |
C16—C21—H21 | 119.2 | C58—C63—H63 | 119.4 |
C23—C22—C27 | 120.9 (3) | C69—C64—C65 | 120.9 (3) |
C23—C22—Cl3 | 119.6 (3) | C69—C64—Cl8 | 119.4 (3) |
C27—C22—Cl3 | 119.5 (3) | C65—C64—Cl8 | 119.7 (3) |
C22—C23—C24 | 118.6 (3) | C66—C65—C64 | 118.6 (3) |
C22—C23—H23 | 120.7 | C66—C65—H65 | 120.7 |
C24—C23—H23 | 120.7 | C64—C65—H65 | 120.7 |
C23—C24—C25 | 122.9 (3) | C65—C66—C67 | 122.8 (3) |
C23—C24—H24 | 118.6 | C65—C66—H66 | 118.6 |
C25—C24—H24 | 118.6 | C67—C66—H66 | 118.6 |
C24—C25—C26 | 116.4 (3) | C68—C67—C66 | 116.7 (3) |
C24—C25—C28 | 116.7 (3) | C68—C67—C70 | 126.5 (3) |
C26—C25—C28 | 126.9 (3) | C66—C67—C70 | 116.8 (3) |
C27—C26—C25 | 121.8 (3) | C69—C68—C67 | 122.0 (3) |
C27—C26—Cl4 | 116.5 (2) | C69—C68—Cl7 | 117.4 (2) |
C25—C26—Cl4 | 121.7 (2) | C67—C68—Cl7 | 120.5 (3) |
C22—C27—C26 | 119.4 (3) | C64—C69—C68 | 119.1 (3) |
C22—C27—H27 | 120.3 | C64—C69—H69 | 120.5 |
C26—C27—H27 | 120.3 | C68—C69—H69 | 120.5 |
O2—C28—C29 | 121.3 (3) | O4—C70—C71 | 121.3 (3) |
O2—C28—C25 | 118.6 (3) | O4—C70—C67 | 118.4 (3) |
C29—C28—C25 | 120.0 (3) | C71—C70—C67 | 120.0 (3) |
C30—C29—C28 | 122.4 (3) | C72—C71—C70 | 121.1 (3) |
C30—C29—H29 | 118.8 | C72—C71—H71 | 119.5 |
C28—C29—H29 | 118.8 | C70—C71—H71 | 119.5 |
C29—C30—C31 | 127.8 (3) | C71—C72—C73 | 129.1 (3) |
C29—C30—H30 | 116.1 | C71—C72—H72 | 115.5 |
C31—C30—H30 | 116.1 | C73—C72—H72 | 115.5 |
C32—C31—C36 | 116.7 (2) | C78—C73—C74 | 116.9 (3) |
C32—C31—C30 | 119.9 (2) | C78—C73—C72 | 124.2 (3) |
C36—C31—C30 | 123.4 (2) | C74—C73—C72 | 118.9 (3) |
C33—C32—C31 | 122.1 (2) | C75—C74—C73 | 121.7 (3) |
C33—C32—H32 | 118.9 | C75—C74—H74 | 119.1 |
C31—C32—H32 | 118.9 | C73—C74—H74 | 119.1 |
C32—C33—C34 | 121.5 (2) | C74—C75—C76 | 121.8 (3) |
C32—C33—H33 | 119.2 | C74—C75—H75 | 119.1 |
C34—C33—H33 | 119.2 | C76—C75—H75 | 119.1 |
C33—C34—C35 | 116.5 (2) | C75—C76—C77 | 116.3 (3) |
C33—C34—C37 | 121.4 (2) | C75—C76—C79 | 121.9 (3) |
C35—C34—C37 | 122.1 (2) | C77—C76—C79 | 121.8 (3) |
C36—C35—C34 | 121.8 (2) | C78—C77—C76 | 121.9 (3) |
C36—C35—H35 | 119.1 | C78—C77—H77 | 119.0 |
C34—C35—H35 | 119.1 | C76—C77—H77 | 119.0 |
C35—C36—C31 | 121.3 (2) | C77—C78—C73 | 121.3 (3) |
C35—C36—H36 | 119.3 | C77—C78—H78 | 119.4 |
C31—C36—H36 | 119.3 | C73—C78—H78 | 119.4 |
C42—C37—C38 | 117.5 (3) | C84—C79—C80 | 116.9 (3) |
C42—C37—C34 | 121.3 (2) | C84—C79—C76 | 122.0 (3) |
C38—C37—C34 | 121.1 (2) | C80—C79—C76 | 121.1 (3) |
C39—C38—C37 | 121.2 (3) | C81—C80—C79 | 121.4 (3) |
C39—C38—H38 | 119.4 | C81—C80—H80 | 119.3 |
C37—C38—H38 | 119.4 | C79—C80—H80 | 119.3 |
C38—C39—C40 | 120.6 (3) | C82—C81—C80 | 120.5 (3) |
C38—C39—H39 | 119.7 | C82—C81—H81 | 119.7 |
C40—C39—H39 | 119.7 | C80—C81—H81 | 119.7 |
C41—C40—C39 | 119.1 (3) | C81—C82—C83 | 119.7 (4) |
C41—C40—H40 | 120.5 | C81—C82—H82 | 120.1 |
C39—C40—H40 | 120.5 | C83—C82—H82 | 120.1 |
C40—C41—C42 | 120.7 (3) | C82—C83—C84 | 119.8 (4) |
C40—C41—H41 | 119.7 | C82—C83—H83 | 120.1 |
C42—C41—H41 | 119.7 | C84—C83—H83 | 120.1 |
C41—C42—C37 | 120.9 (3) | C83—C84—C79 | 121.6 (3) |
C41—C42—H42 | 119.6 | C83—C84—H84 | 119.2 |
C37—C42—H42 | 119.6 | C79—C84—H84 | 119.2 |
Molecule | Dihedral angle (biphenyl) | Dihedral angle (biphenyl/dichlorophenyl) |
a | 17.67 (7) | 46.27 (7) |
b | 24.52 (8) | 47.25 (8) |
c | 18.91 (7) | 66.95 (8) |
d | 24.17 (9) | 60.56 (8) |
Notes: for the calculation of the dihedral angle between the biphenyl group and the dichlororphenyl group, a least-squares plane for all atoms of the biphenyl group was calculated. Molecule a contains atoms from Cl1 to H21, molecule b contains atoms from Cl3 to H42, molecule c contains atoms from Cl5 to H63 and molecule d contains atoms from Cl7 to H84. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register